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Abstract

UVSpec uses the SCF-MO package ORCA to calculate the molecular electronic structure. The excited states are calculated via CI-singles (CIS) with the semiempirical Hamiltonian ZINDO. The numerical data (MO and Absorption spectrum) are displayed graphically.

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ORCA: http://www.thch.uni-bonn.de/tc/orca/

Credits

The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from U. Becker, D. Ganiouchine, S. KoÃŸmann, T. Petrenko, C. Riplinger and F. Wennmohs. The binaries of ORCA are available free of charge for academic users for a variety of platforms.

Commercial use of the package is not allowed.

ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.

Due to the user-friendly style, ORCA is considered to be a helpful tool not only for computational chemists, but also for chemists, physicists and biologists that are interested in developing the full information content of their experimental data with help of calculations.

References

Neese, F. ORCA, version 2.6; Institute for Physical and Theoretical Chemistry at the University of Bonn, Germany, 2008.